GromacsWrapper package¶
The gromacs
package makes Gromacs tools available via
thin python wrappers. In addition, it provides little building blocks
to solve commonly encountered tasks.
Contents:
gromacs
– GromacsWrapper Package Overview- Gromacs core modules
gromacs.core
– Core functionalitygromacs.config
– Configuration for GromacsWrappergromacs.environment
– Run time modification of behaviourgromacs.formats
– Accessing various filesgromacs.utilities
– Helper functions and classesanalysis.collections
– Handling of groups of simulation instancesgromacs.tools
– Gromacs commands classes
- Gromacs building blocks